loos/Ec
2
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

clean up data

Browse Source
This commit is contained in:
Pierre-Francois Loos 2021-01-22 22:24:58 +01:00
parent 52e7c913ed
commit 9d588d16af
14 changed files with 3111 additions and 3056 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
Data/benzene.dat
View File

@ -1,4 +1,3 @@
5 -230.72083651 -231.41203088 0.00000000 -231.29473871 0.00000000
5 -230.75163842 -231.40279551 0.00000000 -231.29884777 0.00000000 5 -230.75163842 -231.40279551 0.00000000 -231.29884777 0.00000000
10 -230.78567219 -231.39803075 0.00000000 -231.30609436 0.00000000 10 -230.78567219 -231.39803075 0.00000000 -231.30609436 0.00000000
20 -230.82133770 -231.39776468 0.00000000 -231.31724729 0.00000000 20 -230.82133770 -231.39776468 0.00000000 -231.31724729 0.00000000

3
Data/cyclopentadiene.dat
View File

@ -1,4 +1,3 @@
5 -192.80681864 -193.39373821 0.00000000 -193.30786107 0.00000000
5 -192.83900946 -193.38502774 0.00000000 -193.31109595 0.00000000 5 -192.83900946 -193.38502774 0.00000000 -193.31109595 0.00000000
10 -192.87024248 -193.38527609 0.00000000 -193.31937526 0.00000000 10 -192.87024248 -193.38527609 0.00000000 -193.31937526 0.00000000
20 -192.89531413 -193.38713185 0.00000000 -193.32729522 0.00000000 20 -192.89531413 -193.38713185 0.00000000 -193.32729522 0.00000000
@ -23,6 +22,4 @@
10485760 -193.42715282 -193.49562174 0.00013426 -193.49499016 0.00013302 10485760 -193.42715282 -193.49562174 0.00013426 -193.49499016 0.00013302
20971520 -193.42961183 -193.49636672 0.00012760 -193.49576669 0.00012646 20971520 -193.42961183 -193.49636672 0.00012760 -193.49576669 0.00012646
41943040 -193.43369893 -193.49857725 0.00012836 -193.49801231 0.00012724 41943040 -193.43369893 -193.49857725 0.00012836 -193.49801231 0.00012724
41943040 -193.43369893 -193.49851134 0.00012973 -193.49794757 0.00012860
41943040 -193.43369893 -193.49855267 0.00011350 -193.49798802 0.00011251
83886080 -193.44285857 -193.50275702 0.00011600 -193.50227780 0.00011507 83886080 -193.44285857 -193.50275702 0.00011600 -193.50227780 0.00011507

1
Data/furan.dat
View File

@ -1,4 +1,3 @@
5 -228.64153039 -229.29144982 0.00000000 -229.19136913 0.00000000
5 -228.67292343 -229.28442281 0.00000000 -229.19616413 0.00000000 5 -228.67292343 -229.28442281 0.00000000 -229.19616413 0.00000000
10 -228.70550638 -229.28199633 0.00000000 -229.20362106 0.00000000 10 -228.70550638 -229.28199633 0.00000000 -229.20362106 0.00000000
20 -228.73864776 -229.27755161 0.00000000 -229.21042163 0.00000000 20 -228.73864776 -229.27755161 0.00000000 -229.21042163 0.00000000

1
Data/furan_6-31g.dat
View File

@ -1,4 +1,3 @@
5 -228.52223595 -229.13843712 0.00000000 -228.98282187 0.00000000
5 -228.58831859 -229.08800440 0.00000000 -228.99495533 0.00000000 5 -228.58831859 -229.08800440 0.00000000 -228.99495533 0.00000000
10 -228.64029574 -229.06906723 0.00000000 -229.00039406 0.00000000 10 -228.64029574 -229.06906723 0.00000000 -229.00039406 0.00000000
20 -228.68636336 -229.04703588 0.00000000 -228.99879239 0.00000000 20 -228.68636336 -229.04703588 0.00000000 -228.99879239 0.00000000

3
Data/imidazole.dat
View File

@ -1,4 +1,3 @@
5 -224.83371488 -225.48729402 0.00000000 -225.38626921 0.00000000
5 -224.86514710 -225.47982159 0.00000000 -225.39064075 0.00000000 5 -224.86514710 -225.47982159 0.00000000 -225.39064075 0.00000000
10 -224.89885884 -225.47718982 0.00000000 -225.39821931 0.00000000 10 -224.89885884 -225.47718982 0.00000000 -225.39821931 0.00000000
20 -224.92769847 -225.47468956 0.00000000 -225.40531988 0.00000000 20 -224.92769847 -225.47468956 0.00000000 -225.40531988 0.00000000
@ -22,7 +21,5 @@
5242880 -225.49535711 -225.56602443 0.00013348 -225.56539212 0.00013228 5242880 -225.49535711 -225.56602443 0.00013348 -225.56539212 0.00013228
10485760 -225.49695497 -225.56693178 0.00013723 -225.56631272 0.00013602 10485760 -225.49695497 -225.56693178 0.00013723 -225.56631272 0.00013602
20971303 -225.49919233 -225.56761089 0.00013597 -225.56701863 0.00013480 20971303 -225.49919233 -225.56761089 0.00013597 -225.56701863 0.00013480
41915805 -225.50287845 -225.56947135 0.00013176 -225.56891224 0.00013065
41915805 -225.50287845 -225.56941719 0.00013327 -225.56885878 0.00013215
41915805 -225.50287845 -225.56934018 0.00011897 -225.56878290 0.00011797 41915805 -225.50287845 -225.56934018 0.00011897 -225.56878290 0.00011797
83806730 -225.51148151 -225.57287081 0.00011644 -225.57239707 0.00011554 83806730 -225.51148151 -225.57287081 0.00011644 -225.57239707 0.00011554

2
Data/pyrazine.dat
View File

@ -1,4 +1,3 @@
5 -262.70121981 -263.43859918 0.00000000 -263.31406576 0.00000000
5 -262.72755724 -263.43592691 0.00000000 -263.32100041 0.00000000 5 -262.72755724 -263.43592691 0.00000000 -263.32100041 0.00000000
10 -262.74474976 -263.42745491 0.00000000 -263.32119675 0.00000000 10 -262.74474976 -263.42745491 0.00000000 -263.32119675 0.00000000
20 -262.76810534 -263.42101673 0.00000000 -263.32428525 0.00000000 20 -262.76810534 -263.42101673 0.00000000 -263.32428525 0.00000000
@ -22,5 +21,4 @@
5242880 -263.42813882 -263.52643489 0.00019059 -263.52522071 0.00018823 5242880 -263.42813882 -263.52643489 0.00019059 -263.52522071 0.00018823
10485760 -263.43045672 -263.52752897 0.00019488 -263.52634566 0.00019251 10485760 -263.43045672 -263.52752897 0.00019488 -263.52634566 0.00019251
20971520 -263.43368083 -263.52873700 0.00018970 -263.52760220 0.00018744 20971520 -263.43368083 -263.52873700 0.00018970 -263.52760220 0.00018744
41943040 -263.43911443 -263.53178375 0.00018358 -263.53071047 0.00018145
41943040 -263.43911443 -263.53177991 0.00018291 -263.53070733 0.00018079 41943040 -263.43911443 -263.53177991 0.00018291 -263.53070733 0.00018079

2
Data/pyridazine.dat
View File

@ -1,4 +1,3 @@
5 -262.66812243 -263.41847841 0.00000000 -263.28595253 0.00000000
5 -262.70258245 -263.40889592 0.00000000 -263.29156018 0.00000000 5 -262.70258245 -263.40889592 0.00000000 -263.29156018 0.00000000
10 -262.73714280 -263.40337336 0.00000000 -263.29909652 0.00000000 10 -262.73714280 -263.40337336 0.00000000 -263.29909652 0.00000000
20 -262.77008343 -263.40219142 0.00000000 -263.30993304 0.00000000 20 -262.77008343 -263.40219142 0.00000000 -263.30993304 0.00000000
@ -22,5 +21,4 @@
5242880 -263.41527090 -263.50745899 0.00017264 -263.50637814 0.00017062 5242880 -263.41527090 -263.50745899 0.00017264 -263.50637814 0.00017062
10485760 -263.41760156 -263.50827576 0.00017991 -263.50723232 0.00017784 10485760 -263.41760156 -263.50827576 0.00017991 -263.50723232 0.00017784
20971520 -263.42060283 -263.50954453 0.00017327 -263.50854027 0.00017131 20971520 -263.42060283 -263.50954453 0.00017327 -263.50854027 0.00017131
41943017 -263.42575016 -263.51199554 0.00017121 -263.51105358 0.00016934
41943017 -263.42575016 -263.51224040 0.00017121 -263.51129342 0.00016933 41943017 -263.42575016 -263.51224040 0.00017121 -263.51129342 0.00016933

1
Data/pyridine.dat
View File

@ -22,5 +22,4 @@
5242880 -247.43650373 -247.52525511 0.00017197 -247.52423966 0.00017000 5242880 -247.43650373 -247.52525511 0.00017197 -247.52423966 0.00017000
10485760 -247.43883435 -247.52630244 0.00016670 -247.52531621 0.00016482 10485760 -247.43883435 -247.52630244 0.00016670 -247.52531621 0.00016482
20971520 -247.44169320 -247.52781892 0.00017096 -247.52686431 0.00016907 20971520 -247.44169320 -247.52781892 0.00017096 -247.52686431 0.00016907
41943023 -247.44646637 -247.52996560 0.00016302 -247.52907006 0.00016128
41943023 -247.44646638 -247.52997745 0.00016657 -247.52908188 0.00016478 41943023 -247.44646638 -247.52997745 0.00016657 -247.52908188 0.00016478

2
Data/pyrimidine.dat
View File

@ -1,4 +1,3 @@
5 -262.71188015 -263.44995263 0.00000000 -263.32472628 0.00000000
5 -262.74328872 -263.44081609 0.00000000 -263.32919056 0.00000000 5 -262.74328872 -263.44081609 0.00000000 -263.32919056 0.00000000
10 -262.77834301 -263.43605495 0.00000000 -263.33688979 0.00000000 10 -262.77834301 -263.43605495 0.00000000 -263.33688979 0.00000000
20 -262.80370668 -263.43211834 0.00000000 -263.34174891 0.00000000 20 -262.80370668 -263.43211834 0.00000000 -263.34174891 0.00000000
@ -22,5 +21,4 @@
5242880 -263.44967037 -263.54104220 0.00017600 -263.53999291 0.00017398 5242880 -263.44967037 -263.54104220 0.00017600 -263.53999291 0.00017398
10485760 -263.45182299 -263.54190047 0.00017673 -263.54088108 0.00017473 10485760 -263.45182299 -263.54190047 0.00017673 -263.54088108 0.00017473
20971520 -263.45467532 -263.54317804 0.00017730 -263.54219485 0.00017533 20971520 -263.45467532 -263.54317804 0.00017730 -263.54219485 0.00017533
41942721 -263.45968116 -263.54509113 0.00016888 -263.54417686 0.00016707
41942721 -263.45968116 -263.54526686 0.00016942 -263.54434938 0.00016761 41942721 -263.45968116 -263.54526686 0.00016942 -263.54434938 0.00016761

1
Data/pyrrole.dat
View File

@ -22,5 +22,4 @@
5242880 -209.47173890 -209.54000743 0.00012984 -209.53939942 0.00012868 5242880 -209.47173890 -209.54000743 0.00012984 -209.53939942 0.00012868
10485760 -209.47331753 -209.54072210 0.00013041 -209.54012932 0.00012926 10485760 -209.47331753 -209.54072210 0.00013041 -209.54012932 0.00012926
20971520 -209.47568051 -209.54189536 0.00013046 -209.54132445 0.00012934 20971520 -209.47568051 -209.54189536 0.00013046 -209.54132445 0.00012934
41942656 -209.47984786 -209.54384479 0.00012708 -209.54331285 0.00012603
41942656 -209.47984786 -209.54369093 0.00012637 -209.54316119 0.00012532 41942656 -209.47984786 -209.54369093 0.00012637 -209.54316119 0.00012532

2
Data/tetrazine.dat
View File

@ -1,4 +1,3 @@
5 -294.61349640 -295.42224775 0.00000000 -295.27376925 0.00000000
5 -294.65064492 -295.41169070 0.00000000 -295.28034517 0.00000000 5 -294.65064492 -295.41169070 0.00000000 -295.28034517 0.00000000
10 -294.68399635 -295.40632333 0.00000000 -295.28854640 0.00000000 10 -294.68399635 -295.40632333 0.00000000 -295.28854640 0.00000000
20 -294.70823771 -295.40250587 0.00000000 -295.29502856 0.00000000 20 -294.70823771 -295.40250587 0.00000000 -295.29502856 0.00000000
@ -22,5 +21,4 @@
5242880 -295.39765653 -295.49781252 0.00018754 -295.49657922 0.00018523 5242880 -295.39765653 -295.49781252 0.00018754 -295.49657922 0.00018523
10485760 -295.39999455 -295.49859404 0.00018848 -295.49739917 0.00018620 10485760 -295.39999455 -295.49859404 0.00018848 -295.49739917 0.00018620
20971520 -295.40346054 -295.49980309 0.00018780 -295.49866305 0.00018558 20971520 -295.40346054 -295.49980309 0.00018780 -295.49866305 0.00018558
41943020 -295.40892841 -295.50270995 0.00018691 -295.50163352 0.00018476
41943020 -295.40892841 -295.50291710 0.00018795 -295.50183645 0.00018579 41943020 -295.40892841 -295.50291710 0.00018795 -295.50183645 0.00018579

1
Data/thiophene.dat
View File

@ -1,4 +1,3 @@
5 -551.31947921 -551.92885181 0.00000000 -551.82602624 0.00000000
5 -551.34973447 -551.91934654 0.00000000 -551.82940067 0.00000000 5 -551.34973447 -551.91934654 0.00000000 -551.82940067 0.00000000
10 -551.38161634 -551.91725138 0.00000000 -551.83745397 0.00000000 10 -551.38161634 -551.91725138 0.00000000 -551.83745397 0.00000000
20 -551.41176028 -551.91405065 0.00000000 -551.84529776 0.00000000 20 -551.41176028 -551.91405065 0.00000000 -551.84529776 0.00000000

1
Data/triazine.dat
View File

@ -1,4 +1,3 @@
5 -278.71634164 -279.48113779 0.00000000 -279.34972667 0.00000000
5 -278.74792822 -279.47228370 0.00000000 -279.35452997 0.00000000 5 -278.74792822 -279.47228370 0.00000000 -279.35452997 0.00000000
10 -278.78357217 -279.46696033 0.00000000 -279.36232682 0.00000000 10 -278.78357217 -279.46696033 0.00000000 -279.36232682 0.00000000
20 -278.80551399 -279.46174932 0.00000000 -279.36561396 0.00000000 20 -278.80551399 -279.46174932 0.00000000 -279.36561396 0.00000000

6146
Ec.nb
View File

File diff suppressed because it is too large Load Diff